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	hartrees
Energy at 0K	-227.832479
Energy at 298.15K
HF Energy	-227.832479
Nuclear repulsion energy	102.303024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2970	2841	0.00	251.61	0.23	0.38
2	A_g	1851	1771	0.00	57.52	0.44	0.61
3	A_g	1388	1328	0.00	8.62	0.30	0.46
4	A_g	1080	1033	0.00	8.69	0.68	0.81
5	A_g	558	534	0.00	4.11	0.19	0.32
6	A_u	821	786	2.11	0.00	0.00	0.00
7	A_u	128	123	35.39	0.00	0.00	0.00
8	B_g	1093	1046	0.00	3.74	0.75	0.86
9	B_u	2965	2836	118.32	0.00	0.00	0.00
10	B_u	1841	1761	226.19	0.00	0.00	0.00
11	B_u	1346	1288	7.99	0.00	0.00	0.00
12	B_u	341	327	53.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.688
C2	0.327	-0.688
H3	-1.432	0.680
H4	1.432	-0.680
O5	0.327	1.690
O6	-0.327	-1.690

	C1	C2	H3	H4	O5	O6
C1		1.5245	1.1048	2.2291	1.1970	2.3788
C2	1.5245		2.2291	1.1048	2.3788	1.1970
H3	1.1048	2.2291		3.1709	2.0287	2.6155
H4	2.2291	1.1048	3.1709		2.6155	2.0287
O5	1.1970	2.3788	2.0287	2.6155		3.4436
O6	2.3788	1.1970	2.6155	2.0287	3.4436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.017	C1	C2	O6	121.407
C2	C1	H3	115.017	C2	C1	O5	121.407
H3	C1	O5	123.575	H4	C2	O6	123.575

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.168
2	C	0.168
3	H	0.422
4	H	0.422
5	O	-0.591
6	O	-0.591

	x	y	z
x	4.932	0.570	0.000
y	0.570	5.963	0.000
z	0.000	0.000	3.082

<r²>	74.604
(<r²>)^1/2	8.637

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)